FMO DATABASE

FMODB ID: QY38Y

Calculation Name: 2QJ8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QJ8

Chain ID: A

ChEMBL ID:

UniProt ID: Q98AA0

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	320
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4485708.972057
FMO2-HF: Nuclear repulsion	4365206.914997
FMO2-HF: Total energy	-120502.05706
FMO2-MP2: Total energy	-120852.614616

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)

Summations of interaction energy for fragment #1(A:2:SER)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
2.485	4.494	-0.016	-0.996	-0.997	0.002

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : 0.004

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	4	ALA	0	0.007	0.022	3.892	1.291	3.170	-0.015	-0.981	-0.883	0.002
4	A	5	PRO	0	0.018	0.017	6.442	-0.438	-0.438	0.000	0.000	0.000	0.000
5	A	6	HIS	0	-0.058	-0.041	9.112	-0.093	-0.093	0.000	0.000	0.000	0.000
6	A	7	LEU	0	0.047	0.025	12.420	0.043	0.043	0.000	0.000	0.000	0.000
7	A	8	THR	0	-0.028	-0.018	14.971	-0.044	-0.044	0.000	0.000	0.000	0.000
8	A	9	PHE	0	-0.029	-0.015	16.662	-0.004	-0.004	0.000	0.000	0.000	0.000
9	A	10	ASP	-1	-0.763	-0.861	19.209	-0.147	-0.147	0.000	0.000	0.000	0.000
10	A	11	LEU	0	-0.038	-0.025	20.859	0.017	0.017	0.000	0.000	0.000	0.000
11	A	12	ASP	-1	-0.824	-0.898	23.677	-0.074	-0.074	0.000	0.000	0.000	0.000
12	A	13	THR	0	-0.054	-0.047	24.851	0.005	0.005	0.000	0.000	0.000	0.000
13	A	14	PRO	0	-0.055	0.002	27.080	0.009	0.009	0.000	0.000	0.000	0.000
14	A	15	GLY	0	-0.017	-0.010	30.783	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	16	VAL	0	-0.009	-0.010	29.665	0.004	0.004	0.000	0.000	0.000	0.000
16	A	17	SER	0	-0.019	-0.011	24.950	-0.014	-0.014	0.000	0.000	0.000	0.000
17	A	18	THR	0	-0.040	-0.025	24.434	0.016	0.016	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.019	0.014	20.624	-0.017	-0.017	0.000	0.000	0.000	0.000
19	A	20	HIS	0	-0.019	-0.015	16.585	0.005	0.005	0.000	0.000	0.000	0.000
20	A	21	LEU	0	0.009	0.020	14.650	-0.033	-0.033	0.000	0.000	0.000	0.000
21	A	22	VAL	0	-0.010	-0.004	9.641	0.040	0.040	0.000	0.000	0.000	0.000
22	A	23	VAL	0	-0.020	-0.017	10.526	0.073	0.073	0.000	0.000	0.000	0.000
23	A	24	PRO	0	0.019	0.012	4.962	-0.128	-0.128	0.000	0.000	0.000	0.000
24	A	25	LYS	1	0.873	0.944	4.123	1.397	1.527	-0.001	-0.015	-0.114	0.000
25	A	26	GLY	0	-0.010	-0.013	5.935	0.491	0.491	0.000	0.000	0.000	0.000
26	A	27	ALA	0	-0.046	-0.023	7.996	-0.151	-0.151	0.000	0.000	0.000	0.000
27	A	28	ASP	-1	-0.774	-0.863	10.828	0.358	0.358	0.000	0.000	0.000	0.000
28	A	29	CYS	0	-0.074	-0.045	11.570	-0.047	-0.047	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.813	-0.916	9.384	-0.111	-0.111	0.000	0.000	0.000	0.000
30	A	31	ALA	0	0.002	0.012	8.315	0.076	0.076	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.024	-0.007	9.868	-0.010	-0.010	0.000	0.000	0.000	0.000
32	A	33	SER	0	-0.014	-0.026	12.540	-0.058	-0.058	0.000	0.000	0.000	0.000
33	A	34	LEU	0	0.012	0.027	15.253	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	35	PRO	0	-0.010	-0.012	18.122	-0.017	-0.017	0.000	0.000	0.000	0.000
35	A	36	VAL	0	-0.026	-0.013	19.515	0.020	0.020	0.000	0.000	0.000	0.000
36	A	37	PHE	0	0.013	-0.002	22.192	-0.018	-0.018	0.000	0.000	0.000	0.000
37	A	38	SER	0	0.029	0.010	24.692	0.014	0.014	0.000	0.000	0.000	0.000
38	A	39	CYS	0	-0.046	-0.012	26.646	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	40	ASN	0	0.072	0.034	28.537	0.017	0.017	0.000	0.000	0.000	0.000
40	A	41	ARG	1	0.851	0.904	30.668	0.043	0.043	0.000	0.000	0.000	0.000
41	A	42	GLY	0	0.010	0.013	33.063	0.002	0.002	0.000	0.000	0.000	0.000
42	A	43	GLU	-1	-0.844	-0.915	33.433	-0.028	-0.028	0.000	0.000	0.000	0.000
43	A	44	GLY	0	-0.025	-0.022	34.996	0.001	0.001	0.000	0.000	0.000	0.000
44	A	45	PRO	0	-0.020	-0.010	33.888	0.000	0.000	0.000	0.000	0.000	0.000
45	A	46	SER	0	0.036	0.013	28.834	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	47	LEU	0	-0.046	-0.026	29.614	0.006	0.006	0.000	0.000	0.000	0.000
47	A	48	LEU	0	0.013	0.020	23.128	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	49	ILE	0	-0.032	-0.021	27.217	0.005	0.005	0.000	0.000	0.000	0.000
49	A	50	THR	0	-0.010	-0.032	24.007	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	51	GLY	0	0.091	0.042	25.792	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	52	GLY	0	0.026	0.017	25.350	0.004	0.004	0.000	0.000	0.000	0.000
52	A	53	ASN	0	0.003	-0.018	24.029	0.015	0.015	0.000	0.000	0.000	0.000
53	A	54	HIS	0	-0.046	-0.021	24.580	0.009	0.009	0.000	0.000	0.000	0.000
54	A	55	GLY	0	0.007	-0.002	26.893	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	56	ASN	0	-0.049	-0.045	27.411	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	57	GLU	-1	-0.757	-0.879	30.601	0.024	0.024	0.000	0.000	0.000	0.000
57	A	58	LEU	0	-0.004	-0.008	29.841	0.000	0.000	0.000	0.000	0.000	0.000
58	A	59	GLN	0	-0.017	-0.010	32.408	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	60	GLY	0	0.049	0.033	32.024	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	61	PRO	0	-0.002	-0.008	28.280	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	62	ILE	0	-0.019	-0.009	30.052	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	63	LEU	0	0.023	0.015	33.209	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	64	ALA	0	0.013	0.008	29.031	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	65	ARG	1	0.812	0.863	25.858	0.012	0.012	0.000	0.000	0.000	0.000
65	A	66	ARG	1	0.811	0.900	31.486	0.001	0.001	0.000	0.000	0.000	0.000
66	A	67	LEU	0	0.018	0.005	32.781	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	68	VAL	0	0.011	0.012	28.777	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	69	LYS	1	0.903	0.954	31.749	0.024	0.024	0.000	0.000	0.000	0.000
69	A	70	TRP	0	-0.004	0.003	34.867	0.000	0.000	0.000	0.000	0.000	0.000
70	A	71	LEU	0	0.008	-0.005	32.214	0.000	0.000	0.000	0.000	0.000	0.000
71	A	72	PRO	0	0.015	0.016	33.314	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	73	GLU	-1	-0.869	-0.911	35.591	-0.042	-0.042	0.000	0.000	0.000	0.000
73	A	74	ALA	0	-0.033	-0.004	38.596	0.002	0.002	0.000	0.000	0.000	0.000
74	A	75	GLN	0	-0.044	-0.033	32.426	0.003	0.003	0.000	0.000	0.000	0.000
75	A	76	ARG	1	0.774	0.856	37.660	0.025	0.025	0.000	0.000	0.000	0.000
76	A	77	CYS	0	-0.041	-0.004	37.234	0.000	0.000	0.000	0.000	0.000	0.000
77	A	78	GLY	0	0.077	0.047	33.690	0.001	0.001	0.000	0.000	0.000	0.000
78	A	79	ARG	1	0.766	0.856	25.297	0.057	0.057	0.000	0.000	0.000	0.000
79	A	80	ILE	0	-0.018	-0.008	29.666	0.008	0.008	0.000	0.000	0.000	0.000
80	A	81	ILE	0	0.012	0.012	23.113	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	82	ILE	0	-0.030	-0.021	25.872	0.010	0.010	0.000	0.000	0.000	0.000
82	A	83	VAL	0	0.021	0.014	20.722	-0.011	-0.011	0.000	0.000	0.000	0.000
83	A	84	PRO	0	-0.033	-0.021	23.960	0.011	0.011	0.000	0.000	0.000	0.000
84	A	85	GLU	-1	-0.792	-0.876	23.297	0.000	0.000	0.000	0.000	0.000	0.000
85	A	86	ILE	0	0.014	0.011	20.675	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	87	ASN	0	0.010	-0.013	19.697	0.020	0.020	0.000	0.000	0.000	0.000
87	A	88	PRO	0	0.020	0.008	18.821	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	89	LEU	0	0.034	0.015	16.312	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	90	ALA	0	0.007	0.009	20.816	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	91	VAL	0	-0.023	-0.015	23.833	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	92	GLN	0	-0.065	-0.032	21.442	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	93	ALA	0	0.011	0.021	24.441	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	94	TRP	0	0.002	0.017	26.325	0.004	0.004	0.000	0.000	0.000	0.000
94	A	95	THR	0	-0.037	-0.005	25.907	0.002	0.002	0.000	0.000	0.000	0.000
95	A	96	ARG	1	0.866	0.915	27.217	-0.062	-0.062	0.000	0.000	0.000	0.000
96	A	97	ASN	0	0.010	-0.007	24.325	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	98	THR	0	0.041	0.008	18.239	-0.021	-0.021	0.000	0.000	0.000	0.000
98	A	99	PRO	0	-0.019	-0.002	20.925	0.012	0.012	0.000	0.000	0.000	0.000
99	A	100	ILE	0	-0.004	0.006	16.159	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	101	ASP	-1	-0.728	-0.821	17.392	0.271	0.271	0.000	0.000	0.000	0.000
101	A	102	GLY	0	0.016	0.017	19.802	0.002	0.002	0.000	0.000	0.000	0.000
102	A	103	LYS	1	0.765	0.877	17.640	-0.324	-0.324	0.000	0.000	0.000	0.000
103	A	104	ASN	0	-0.001	0.004	22.546	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	105	LEU	0	0.031	0.010	18.459	0.008	0.008	0.000	0.000	0.000	0.000
105	A	106	ASN	0	0.040	0.014	21.456	0.018	0.018	0.000	0.000	0.000	0.000
106	A	107	ARG	1	0.988	1.000	23.717	-0.136	-0.136	0.000	0.000	0.000	0.000
107	A	108	VAL	0	-0.047	-0.027	19.073	0.008	0.008	0.000	0.000	0.000	0.000
108	A	109	PHE	0	-0.010	0.003	19.144	0.035	0.035	0.000	0.000	0.000	0.000
109	A	110	PRO	0	-0.011	-0.012	17.841	-0.014	-0.014	0.000	0.000	0.000	0.000
110	A	111	GLY	0	0.011	0.009	15.672	0.018	0.018	0.000	0.000	0.000	0.000
111	A	112	ARG	1	0.779	0.868	12.246	-0.620	-0.620	0.000	0.000	0.000	0.000
112	A	113	SER	0	-0.010	-0.002	7.000	-0.065	-0.065	0.000	0.000	0.000	0.000
113	A	114	ASP	-1	-0.879	-0.930	7.955	1.197	1.197	0.000	0.000	0.000	0.000
114	A	115	GLY	0	0.002	0.003	9.160	-0.165	-0.165	0.000	0.000	0.000	0.000
115	A	116	SER	0	-0.056	-0.047	11.475	0.072	0.072	0.000	0.000	0.000	0.000
116	A	117	VAL	0	0.045	0.003	12.955	0.028	0.028	0.000	0.000	0.000	0.000
117	A	118	SER	0	-0.024	-0.028	13.969	-0.016	-0.016	0.000	0.000	0.000	0.000
118	A	119	GLU	-1	-0.783	-0.874	14.303	0.416	0.416	0.000	0.000	0.000	0.000
119	A	120	ARG	1	0.795	0.878	8.330	-0.669	-0.669	0.000	0.000	0.000	0.000
120	A	121	ILE	0	0.007	-0.001	12.200	-0.023	-0.023	0.000	0.000	0.000	0.000
121	A	122	ALA	0	0.019	0.010	14.857	-0.031	-0.031	0.000	0.000	0.000	0.000
122	A	123	ASP	-1	-0.787	-0.868	10.600	0.734	0.734	0.000	0.000	0.000	0.000
123	A	124	ALA	0	0.015	0.000	12.281	-0.045	-0.045	0.000	0.000	0.000	0.000
124	A	125	ILE	0	0.009	-0.002	13.573	-0.065	-0.065	0.000	0.000	0.000	0.000
125	A	126	SER	0	-0.005	-0.030	16.425	-0.051	-0.051	0.000	0.000	0.000	0.000
126	A	127	ARG	1	0.800	0.888	8.370	-0.748	-0.748	0.000	0.000	0.000	0.000
127	A	128	LEU	0	-0.042	-0.002	12.851	-0.046	-0.046	0.000	0.000	0.000	0.000
128	A	129	LEU	0	-0.033	-0.013	17.002	-0.028	-0.028	0.000	0.000	0.000	0.000
129	A	130	LEU	0	0.003	0.000	20.190	-0.010	-0.010	0.000	0.000	0.000	0.000
130	A	131	PRO	0	-0.046	-0.025	18.479	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	132	VAL	0	-0.017	0.004	21.475	-0.010	-0.010	0.000	0.000	0.000	0.000
132	A	133	VAL	0	-0.020	-0.008	23.995	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	134	ASP	-1	-0.831	-0.902	26.721	0.019	0.019	0.000	0.000	0.000	0.000
134	A	135	THR	0	-0.070	-0.045	29.598	0.004	0.004	0.000	0.000	0.000	0.000
135	A	136	VAL	0	0.003	0.001	26.172	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	137	LEU	0	-0.017	-0.011	29.191	0.001	0.001	0.000	0.000	0.000	0.000
137	A	138	ASP	-1	-0.806	-0.886	27.824	0.058	0.058	0.000	0.000	0.000	0.000
138	A	139	LEU	0	-0.083	-0.033	29.871	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	140	HIS	1	0.889	0.921	29.828	-0.058	-0.058	0.000	0.000	0.000	0.000
140	A	141	SER	0	-0.003	0.003	30.874	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	142	PHE	0	0.043	0.039	32.617	0.006	0.006	0.000	0.000	0.000	0.000
142	A	143	GLY	0	0.012	-0.014	34.557	0.005	0.005	0.000	0.000	0.000	0.000
143	A	144	PRO	0	-0.016	-0.004	33.939	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	145	THR	0	-0.008	-0.016	36.825	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	146	TRP	0	-0.017	0.002	38.482	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	147	ASP	-1	-0.866	-0.933	40.759	0.021	0.021	0.000	0.000	0.000	0.000
147	A	148	CYS	0	-0.019	-0.024	40.035	0.002	0.002	0.000	0.000	0.000	0.000
148	A	149	ALA	0	0.068	0.046	42.744	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	150	PRO	0	-0.031	0.004	41.421	0.002	0.002	0.000	0.000	0.000	0.000
150	A	151	SER	0	-0.046	-0.041	40.625	0.000	0.000	0.000	0.000	0.000	0.000
151	A	152	ILE	0	-0.016	-0.011	37.375	0.000	0.000	0.000	0.000	0.000	0.000
152	A	153	ILE	0	0.015	0.025	37.287	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	154	SER	0	-0.056	-0.039	37.292	0.000	0.000	0.000	0.000	0.000	0.000
154	A	155	HIS	0	0.040	0.025	35.881	0.000	0.000	0.000	0.000	0.000	0.000
155	A	156	PRO	0	0.001	-0.009	37.862	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	157	ILE	0	0.005	0.000	35.124	0.005	0.005	0.000	0.000	0.000	0.000
157	A	158	ALA	0	0.021	0.002	38.131	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	159	ASP	-1	-0.865	-0.912	37.305	0.033	0.033	0.000	0.000	0.000	0.000
159	A	160	ILE	0	0.062	0.014	39.242	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	161	ASP	-1	-0.860	-0.907	40.696	0.021	0.021	0.000	0.000	0.000	0.000
161	A	162	GLN	0	-0.080	-0.049	32.225	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	163	MET	0	0.000	0.027	37.792	0.000	0.000	0.000	0.000	0.000	0.000
163	A	164	THR	0	-0.006	-0.020	39.655	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	165	LYS	1	0.927	0.968	34.783	-0.024	-0.024	0.000	0.000	0.000	0.000
165	A	166	THR	0	0.009	-0.006	35.608	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	167	VAL	0	0.039	0.027	38.222	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	168	SER	0	-0.066	-0.045	41.328	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	169	ILE	0	-0.027	-0.018	37.558	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	170	SER	0	0.014	-0.011	38.712	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	171	LYS	1	0.937	0.975	40.347	-0.021	-0.021	0.000	0.000	0.000	0.000
171	A	172	ALA	0	-0.081	-0.026	42.530	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	173	PHE	0	0.041	0.009	36.221	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	174	LYS	1	0.836	0.918	42.491	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	175	LEU	0	0.014	0.029	39.965	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	176	PRO	0	0.033	0.017	44.621	0.000	0.000	0.000	0.000	0.000	0.000
176	A	177	VAL	0	0.019	0.028	44.930	0.000	0.000	0.000	0.000	0.000	0.000
177	A	178	THR	0	-0.077	-0.047	42.065	0.000	0.000	0.000	0.000	0.000	0.000
178	A	179	LEU	0	0.008	0.012	42.048	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	180	LEU	0	-0.014	-0.007	41.808	0.002	0.002	0.000	0.000	0.000	0.000
180	A	181	TRP	0	0.009	-0.024	38.992	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	182	GLU	-1	-0.909	-0.945	39.168	0.053	0.053	0.000	0.000	0.000	0.000
182	A	183	HIS	0	-0.018	-0.002	33.609	0.003	0.003	0.000	0.000	0.000	0.000
183	A	184	ASN	0	-0.031	-0.044	35.397	0.005	0.005	0.000	0.000	0.000	0.000
184	A	185	GLU	-1	-0.922	-0.945	29.810	0.100	0.100	0.000	0.000	0.000	0.000
185	A	186	THR	0	-0.082	-0.069	30.782	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	187	ASP	-1	-0.864	-0.933	26.646	0.127	0.127	0.000	0.000	0.000	0.000
187	A	188	GLY	0	-0.026	-0.002	23.610	0.000	0.000	0.000	0.000	0.000	0.000
188	A	189	MET	0	-0.021	0.005	23.092	-0.010	-0.010	0.000	0.000	0.000	0.000
189	A	190	PHE	0	0.041	0.019	25.080	-0.008	-0.008	0.000	0.000	0.000	0.000
190	A	191	ASP	-1	-0.777	-0.886	27.330	0.091	0.091	0.000	0.000	0.000	0.000
191	A	192	THR	0	-0.083	-0.068	21.600	0.004	0.004	0.000	0.000	0.000	0.000
192	A	193	LEU	0	-0.043	-0.024	24.181	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	194	VAL	0	0.005	0.006	26.974	-0.008	-0.008	0.000	0.000	0.000	0.000
194	A	195	HIS	0	0.034	0.019	29.845	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	196	ARG	1	0.870	0.951	23.912	-0.125	-0.125	0.000	0.000	0.000	0.000
196	A	197	GLN	0	-0.035	-0.031	23.073	-0.009	-0.009	0.000	0.000	0.000	0.000
197	A	198	GLY	0	0.035	0.038	27.632	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	199	LYS	1	0.820	0.938	24.940	-0.051	-0.051	0.000	0.000	0.000	0.000
199	A	200	THR	0	-0.041	-0.006	30.810	0.001	0.001	0.000	0.000	0.000	0.000
200	A	201	PHE	0	0.007	0.000	28.588	0.000	0.000	0.000	0.000	0.000	0.000
201	A	202	ILE	0	-0.012	-0.008	31.669	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	203	CYS	0	0.004	-0.005	32.400	0.003	0.003	0.000	0.000	0.000	0.000
203	A	204	THR	0	-0.001	-0.005	34.003	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	205	GLU	-1	-0.753	-0.853	34.778	0.048	0.048	0.000	0.000	0.000	0.000
205	A	206	PHE	0	-0.002	0.015	34.611	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	207	GLY	0	0.056	0.015	36.033	0.005	0.005	0.000	0.000	0.000	0.000
207	A	208	GLY	0	-0.004	-0.006	38.397	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	209	GLY	0	0.015	0.018	39.197	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	210	VAL	0	0.021	0.015	39.331	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	211	VAL	0	-0.075	-0.033	40.824	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	212	SER	0	-0.077	-0.046	42.718	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	213	ALA	0	0.033	0.012	45.490	0.000	0.000	0.000	0.000	0.000	0.000
213	A	214	GLU	-1	-0.861	-0.920	44.251	0.010	0.010	0.000	0.000	0.000	0.000
214	A	215	ALA	0	0.021	0.007	43.069	0.001	0.001	0.000	0.000	0.000	0.000
215	A	216	LEU	0	-0.026	-0.009	37.372	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	217	THR	0	-0.018	-0.022	41.053	0.000	0.000	0.000	0.000	0.000	0.000
217	A	218	ILE	0	0.014	0.011	43.538	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	219	TYR	0	0.018	-0.016	38.344	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	220	GLU	-1	-0.864	-0.918	39.106	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	221	ALA	0	-0.018	-0.010	40.423	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	222	GLY	0	0.043	0.026	41.460	0.000	0.000	0.000	0.000	0.000	0.000
222	A	223	VAL	0	0.024	0.000	35.151	0.000	0.000	0.000	0.000	0.000	0.000
223	A	224	ARG	1	0.875	0.944	38.507	0.004	0.004	0.000	0.000	0.000	0.000
224	A	225	ASN	0	-0.067	-0.047	40.650	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	226	GLY	0	0.066	0.032	38.979	0.000	0.000	0.000	0.000	0.000	0.000
226	A	227	LEU	0	0.012	0.002	34.485	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	228	ILE	0	-0.090	-0.035	38.384	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	229	ALA	0	-0.037	-0.017	41.187	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	230	LEU	0	0.001	0.001	34.763	0.000	0.000	0.000	0.000	0.000	0.000
230	A	231	GLY	0	0.026	0.019	37.848	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	232	LEU	0	0.034	0.033	33.886	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	233	VAL	0	-0.019	-0.004	37.863	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	234	LYS	1	0.820	0.893	40.228	0.017	0.017	0.000	0.000	0.000	0.000
234	A	235	GLY	0	0.057	0.025	44.027	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	236	LYS	1	0.882	0.937	47.123	0.008	0.008	0.000	0.000	0.000	0.000
236	A	237	ALA	0	0.081	0.066	45.757	0.000	0.000	0.000	0.000	0.000	0.000
237	A	248	GLY	0	0.042	0.030	48.720	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	249	GLN	0	-0.053	-0.045	49.293	0.001	0.001	0.000	0.000	0.000	0.000
239	A	250	THR	0	-0.007	-0.009	47.209	0.001	0.001	0.000	0.000	0.000	0.000
240	A	251	LEU	0	-0.030	-0.008	47.313	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	252	GLU	-1	-0.871	-0.939	46.235	0.028	0.028	0.000	0.000	0.000	0.000
242	A	253	THR	0	-0.015	-0.033	44.072	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	254	THR	0	0.002	-0.013	45.286	0.002	0.002	0.000	0.000	0.000	0.000
244	A	255	SER	0	0.066	0.014	44.945	0.000	0.000	0.000	0.000	0.000	0.000
245	A	256	SER	0	-0.015	0.002	46.809	0.000	0.000	0.000	0.000	0.000	0.000
246	A	257	ASP	-1	-0.818	-0.859	47.951	0.029	0.029	0.000	0.000	0.000	0.000
247	A	258	GLN	0	0.010	0.011	41.602	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	259	LEU	0	0.006	0.020	46.090	0.001	0.001	0.000	0.000	0.000	0.000
249	A	260	LYS	1	0.857	0.905	43.426	-0.044	-0.044	0.000	0.000	0.000	0.000
250	A	261	SER	0	0.007	-0.004	45.453	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	262	PRO	0	-0.005	-0.001	47.865	0.002	0.002	0.000	0.000	0.000	0.000
252	A	263	SER	0	-0.032	-0.021	49.085	0.000	0.000	0.000	0.000	0.000	0.000
253	A	264	PRO	0	0.019	0.001	45.759	0.000	0.000	0.000	0.000	0.000	0.000
254	A	265	GLY	0	-0.001	-0.013	46.923	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	266	ILE	0	-0.013	-0.012	47.025	0.002	0.002	0.000	0.000	0.000	0.000
256	A	267	PHE	0	0.022	0.012	46.562	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	268	GLU	-1	-0.783	-0.859	48.575	0.021	0.021	0.000	0.000	0.000	0.000
258	A	269	PRO	0	0.003	0.013	48.329	0.000	0.000	0.000	0.000	0.000	0.000
259	A	270	ARG	1	0.792	0.853	50.669	-0.022	-0.022	0.000	0.000	0.000	0.000
260	A	271	CYS	0	-0.074	-0.001	52.399	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	272	SER	0	0.004	-0.017	50.159	0.001	0.001	0.000	0.000	0.000	0.000
262	A	273	VAL	0	-0.025	-0.008	45.323	0.000	0.000	0.000	0.000	0.000	0.000
263	A	274	MET	0	-0.042	-0.032	48.585	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	275	ASP	-1	-0.784	-0.862	50.939	0.016	0.016	0.000	0.000	0.000	0.000
265	A	276	GLU	-1	-0.946	-0.980	53.521	0.017	0.017	0.000	0.000	0.000	0.000
266	A	277	VAL	0	-0.034	-0.007	54.321	0.000	0.000	0.000	0.000	0.000	0.000
267	A	278	GLU	-1	-0.810	-0.921	57.210	0.017	0.017	0.000	0.000	0.000	0.000
268	A	279	GLN	0	-0.097	-0.060	58.631	0.000	0.000	0.000	0.000	0.000	0.000
269	A	280	GLY	0	0.013	0.012	58.488	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	281	ASP	-1	-0.820	-0.894	57.841	0.018	0.018	0.000	0.000	0.000	0.000
271	A	282	VAL	0	-0.061	-0.037	56.150	0.001	0.001	0.000	0.000	0.000	0.000
272	A	283	VAL	0	0.047	0.024	50.682	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	284	GLY	0	0.022	-0.002	51.630	0.000	0.000	0.000	0.000	0.000	0.000
274	A	285	VAL	0	-0.049	-0.011	52.498	0.000	0.000	0.000	0.000	0.000	0.000
275	A	286	LEU	0	-0.033	0.001	48.576	0.001	0.001	0.000	0.000	0.000	0.000
276	A	287	HIS	0	-0.013	-0.024	51.621	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	288	PRO	0	0.030	0.014	51.595	0.002	0.002	0.000	0.000	0.000	0.000
278	A	289	HCS	0	0.005	-0.002	46.768	0.000	0.000	0.000	0.000	0.000	0.000
279	A	290	GLY	0	-0.013	0.009	51.119	0.000	0.000	0.000	0.000	0.000	0.000
280	A	291	SER	0	-0.023	-0.022	53.112	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	292	LEU	0	0.019	0.016	55.705	0.000	0.000	0.000	0.000	0.000	0.000
282	A	293	SER	0	-0.034	-0.017	58.571	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	294	ALA	0	-0.034	-0.004	57.665	0.000	0.000	0.000	0.000	0.000	0.000
284	A	295	ALA	0	0.009	-0.001	59.014	0.000	0.000	0.000	0.000	0.000	0.000
285	A	296	SER	0	0.003	0.008	56.463	0.001	0.001	0.000	0.000	0.000	0.000
286	A	297	ILE	0	-0.049	-0.029	53.906	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	298	ASP	-1	-0.777	-0.877	54.797	0.023	0.023	0.000	0.000	0.000	0.000
288	A	299	ILE	0	-0.042	-0.022	49.705	0.001	0.001	0.000	0.000	0.000	0.000
289	A	300	ARG	1	0.780	0.860	53.640	-0.022	-0.022	0.000	0.000	0.000	0.000
290	A	301	ALA	0	0.034	0.027	53.881	0.001	0.001	0.000	0.000	0.000	0.000
291	A	302	GLN	0	0.007	0.001	51.240	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	303	SER	0	-0.029	-0.017	54.422	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	304	LYS	1	0.847	0.929	55.943	-0.016	-0.016	0.000	0.000	0.000	0.000
294	A	305	SER	0	-0.073	-0.045	52.470	0.001	0.001	0.000	0.000	0.000	0.000
295	A	306	THR	0	0.017	0.012	51.096	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	307	VAL	0	0.005	-0.001	48.280	0.002	0.002	0.000	0.000	0.000	0.000
297	A	308	PHE	0	-0.001	0.009	41.063	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	309	ALA	0	0.006	-0.010	42.641	0.000	0.000	0.000	0.000	0.000	0.000
299	A	310	ILE	0	-0.030	-0.006	44.578	0.001	0.001	0.000	0.000	0.000	0.000
300	A	311	ARG	1	0.756	0.863	39.980	-0.046	-0.046	0.000	0.000	0.000	0.000
301	A	312	SER	0	0.047	0.011	43.220	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	313	ALA	0	-0.008	-0.013	45.031	0.001	0.001	0.000	0.000	0.000	0.000
303	A	314	MET	0	-0.040	0.003	39.542	0.000	0.000	0.000	0.000	0.000	0.000
304	A	315	TYR	0	-0.016	-0.017	42.947	0.000	0.000	0.000	0.000	0.000	0.000
305	A	316	VAL	0	-0.022	0.001	42.588	0.002	0.002	0.000	0.000	0.000	0.000
306	A	317	GLN	0	0.022	-0.001	40.568	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	318	GLY	0	0.012	0.025	43.513	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	319	ASN	0	-0.030	-0.033	42.672	0.001	0.001	0.000	0.000	0.000	0.000
309	A	320	GLU	-1	-0.764	-0.849	39.803	0.054	0.054	0.000	0.000	0.000	0.000
310	A	321	GLU	-1	-0.802	-0.888	40.994	0.046	0.046	0.000	0.000	0.000	0.000
311	A	322	VAL	0	-0.035	-0.020	42.381	0.001	0.001	0.000	0.000	0.000	0.000
312	A	323	ALA	0	0.015	0.001	44.962	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	324	ILE	0	-0.037	-0.006	41.274	0.001	0.001	0.000	0.000	0.000	0.000
314	A	325	LEU	0	0.028	0.018	45.653	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	326	ALA	0	0.001	0.012	47.181	0.002	0.002	0.000	0.000	0.000	0.000
316	A	327	ARG	1	0.884	0.915	49.089	-0.029	-0.029	0.000	0.000	0.000	0.000
317	A	328	PRO	0	-0.009	-0.009	50.694	0.001	0.001	0.000	0.000	0.000	0.000
318	A	329	LEU	0	0.004	0.016	48.120	0.000	0.000	0.000	0.000	0.000	0.000
319	A	330	ALA	0	0.042	0.026	51.483	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	331	ARG	1	0.819	0.910	51.842	-0.018	-0.018	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)